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Chemical ID: 4665951
Chemical ID:
4665951
Name [?]:
(1-oxoinden-4-yl) 4-methoxybenzoate
SMILES [?]:
COc1ccc(cc1)C(=O)Oc2cccc3c2C=CC3=O
InChi [?]:
InChI=1/C17H12O4/c1-20-12-7-5-11(6-8-12)17(19)21-16-4-2-3-13-14(16)9-10-15(13)18/h2-10H,1H3
InChi Info:
AuxInfo=1/0/N:1,14,15,13,5,7,4,8,18,19,6,3,16,17,20,12,9,21,10,2,11/E:(5,6)(7,8)/rA:21nCOCCCCCCCOOCCCCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;d18;s16s19;d20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12O4 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.37598 |
Area: | 473.489 |
Solvation: | -3.46124 |
Coulombic: | -36.8796 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 280.275 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.24 |
LogP (Chemaxon): | 2.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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